element(s):
['Be']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.2635', '1.5770267']
model name:
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Be']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.2635, 0, 0], [-1.13175, 1.9602485014661, 0], [0, 0, 3.5696]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:54:13       -7.207007         0.597248
BFGS:    1 10:54:13       -7.219336         0.495401
BFGS:    2 10:54:14       -7.247243         0.061048
BFGS:    3 10:54:14       -7.247539         0.038003
BFGS:    4 10:54:14       -7.247578         0.040767
BFGS:    5 10:54:14       -7.247680         0.036923
BFGS:    6 10:54:14       -7.247758         0.021766
BFGS:    7 10:54:14       -7.247792         0.005469
BFGS:    8 10:54:14       -7.247796         0.001160
BFGS:    9 10:54:14       -7.247796         0.000094
BFGS:   10 10:54:15       -7.247796         0.000008
BFGS:   11 10:54:15       -7.247796         0.000000
BFGS:   12 10:54:15       -7.247796         0.000000
Minimization converged after 12 steps.
Maximum force component: 5.96185678033468e-32 eV/Angstrom
Maximum stress component: 2.541206015274943e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Be', 'Be']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.32882272999859, -1.2913079979196519e-17, -3.1159842502396623e-38], [-1.164411364999295, 2.0168196450894085, 3.491384308420235e-37], [5.613423402344417e-37, 1.390894949662622e-37, 3.6276246365116784]])
forces =  [[-5.74099127e-32  3.31456286e-32  5.96185678e-32]
 [ 3.82732751e-32 -3.31456286e-32 -5.96185678e-32]]
stress =  [-2.54120602e-10 -2.54120602e-10 -5.79503670e-11 -2.89563465e-33
 -1.12466239e-33 -2.70335758e-26]
energy per atom =  -3.6238981079341164
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0